PubChemLite - 5-chloro-3-(3,5-dimethyl-benzenesulfonyl)-1h-indole-2-carboxylic acid ({[(hydrazinocarbonylmethyl-carbamoyl)-methyl]-carbamoyl}-methyl)-amide (C23H25ClN6O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC(=O)NCC(=O)NCC(=O)NN)C

InChI

InChI=1S/C23H25ClN6O6S/c1-12-5-13(2)7-15(6-12)37(35,36)22-16-8-14(24)3-4-17(16)29-21(22)23(34)28-10-19(32)26-9-18(31)27-11-20(33)30-25/h3-8,29H,9-11,25H2,1-2H3,(H,26,32)(H,27,31)(H,28,34)(H,30,33)

InChIKey

VYOGMHIWSLRJDI-UHFFFAOYSA-N

Compound name

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	549.13178	224.3
[M+Na]+	571.11372	227.8
[M-H]-	547.11722	229.3
[M+NH4]+	566.15832	229.2
[M+K]+	587.08766	223.6
[M+H-H2O]+	531.12176	217.0
[M+HCOO]-	593.12270	236.0
[M+CH3COO]-	607.13835	255.9
[M+Na-2H]-	569.09917	224.9
[M]+	548.12395	229.3
[M]-	548.12505	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.13178

224.3

[M+Na]+

571.11372

227.8

[M-H]-

547.11722

229.3

[M+NH4]+

566.15832

229.2

[M+K]+

587.08766

223.6

[M+H-H2O]+

531.12176

217.0

[M+HCOO]-

593.12270

236.0

[M+CH3COO]-

607.13835

255.9

[M+Na-2H]-

569.09917

224.9

[M]+

548.12395

229.3

[M]-

548.12505

229.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-chloro-3-(3,5-dimethyl-benzenesulfonyl)-1h-indole-2-carboxylic acid ({[(hydrazinocarbonylmethyl-carbamoyl)-methyl]-carbamoyl}-methyl)-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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